N-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride

C12H15ClNO2S- — CID 21178477

IUPACN-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride
SMILESO=S1(=O)CC=C(CNCc2ccccc2)C1.[Cl-]
InChIInChI=1S/C12H15NO2S.ClH/c14-16(15)7-6-12(10-16)9-13-8-11-4-2-1-3-5-11;/h1-6,13H,7-10H2;1H/p-1
InChIKeyYMAAUMCAMPGPAU-UHFFFAOYSA-M
MW272.78 g/mol
LogP-1.87
Rot. Bonds4

About N-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride

N-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride (PubChem CID 21178477) has the molecular formula C12H15ClNO2S- and a molecular weight of 272.78 g/mol. Its IUPAC name is N-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride.

Molecular Properties

Compound NameN-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride
PubChem CID21178477
Molecular FormulaC12H15ClNO2S-
Molecular Weight272.78 g/mol
Exact Mass272.05
IUPAC NameN-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride
SMILESO=S1(=O)CC=C(CNCc2ccccc2)C1.[Cl-]
InChIInChI=1S/C12H15NO2S.ClH/c14-16(15)7-6-12(10-16)9-13-8-11-4-2-1-3-5-11;/h1-6,13H,7-10H2;1H/p-1
InChIKeyYMAAUMCAMPGPAU-UHFFFAOYSA-M
XLogP-1.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 5-1.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-(cyclobuten-1-yl)methanamine
CID 57315844
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
N-benzyl-1-phenylmethanamine;λ2-stannane;hydrochloride
CID 174862297
N-benzyl-1-phenylmethanamine;dichlorotitanium
CID 174633271
N-[[4-[[4-[(benzylamino)methyl]phenyl]methyl]phenyl]methyl]-1-phenylmethanamine;dihydrochloride
CID 24837605
N-benzylethanamine;tris(yttrium)
CID 158198357
N-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine
CID 175442655
2-[(benzylamino)methyl]phenol chloride
CID 53350489
2-(benzylamino)acetaldehyde
CID 2769654
N-benzyl-1-phenylmethanamine;2,3-dihydroxybutanedioic acid
CID 175540511
(benzylamino)methanethiol
CID 88942779
N-benzylformamide
CID 139060556

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride?
The IUPAC name of N-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride (CID 21178477) is N-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride.
What is the SMILES notation for N-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride?
The canonical SMILES for N-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride is O=S1(=O)CC=C(CNCc2ccccc2)C1.[Cl-].
What is the InChIKey of N-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride?
The InChIKey is YMAAUMCAMPGPAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO2S.ClH/c14-16(15)7-6-12(10-16)9-13-8-11-4-2-1-3-5-11;/h1-6,13H,7-10H2;1H/p-1.
What are the key properties of N-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride?
N-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride has a molecular weight of 272.78 g/mol, XLogP of -1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)methanamine chloride is sourced from PubChem (CID 21178477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).